(2R)-2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-N-[2-(4-hydroxypiperidin-1-yl)ethyl]-2-phenylpropanamide

C26H29N9O3 — CID 150217695

IUPAC(2R)-2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-N-[2-(4-hydroxypiperidin-1-yl)ethyl]-2-phenylpropanamide
SMILESC[C@](C(=O)NCCN1CCC(O)CC1)(c1ccccc1)n1ncc2c1nc(N)n1nc(-c3ccco3)nc21
InChIInChI=1S/C26H29N9O3/c1-26(17-6-3-2-4-7-17,24(37)28-11-14-33-12-9-18(36)10-13-33)35-23-19(16-29-35)22-30-21(20-8-5-15-38-20)32-34(22)25(27)31-23/h2-8,15-16,18,36H,9-14H2,1H3,(H2,27,31)(H,28,37)/t26-/m1/s1
InChIKeyFSVCPEBBFKJRPS-AREMUKBSSA-N
MW515.58 g/mol
LogP1.65
Rot. Bonds7

About (2R)-2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-N-[2-(4-hydroxypiperidin-1-yl)ethyl]-2-phenylpropanamide

(2R)-2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-N-[2-(4-hydroxypiperidin-1-yl)ethyl]-2-phenylpropanamide (PubChem CID 150217695) has the molecular formula C26H29N9O3 and a molecular weight of 515.58 g/mol. Its IUPAC name is (2R)-2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-N-[2-(4-hydroxypiperidin-1-yl)ethyl]-2-phenylpropanamide.

Molecular Properties

Compound Name(2R)-2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-N-[2-(4-hydroxypiperidin-1-yl)ethyl]-2-phenylpropanamide
PubChem CID150217695
Molecular FormulaC26H29N9O3
Molecular Weight515.58 g/mol
Exact Mass515.24
IUPAC Name(2R)-2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-N-[2-(4-hydroxypiperidin-1-yl)ethyl]-2-phenylpropanamide
SMILESC[C@](C(=O)NCCN1CCC(O)CC1)(c1ccccc1)n1ncc2c1nc(N)n1nc(-c3ccco3)nc21
InChIInChI=1S/C26H29N9O3/c1-26(17-6-3-2-4-7-17,24(37)28-11-14-33-12-9-18(36)10-13-33)35-23-19(16-29-35)22-30-21(20-8-5-15-38-20)32-34(22)25(27)31-23/h2-8,15-16,18,36H,9-14H2,1H3,(H2,27,31)(H,28,37)/t26-/m1/s1
InChIKeyFSVCPEBBFKJRPS-AREMUKBSSA-N
XLogP1.65
TPSA152.63 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.58
LogP ≤ 51.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze (2R)-2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-N-[2-(4-hydroxypiperidin-1-yl)ethyl]-2-phenylpropanamide with MolForge

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Related Compounds

Preladenant
CID 10117987
2-(2-Furanyl)-7-(2-phenylethyl)-7H-pyrazolo(4,3-e)(1,2,4)triazolo(1,5-c)pyrimidin-5-amine
CID 176408
7H-pyrazolo(4,3-e)(1,2,4)triazolo(1,5-c)pyrimidin-5-amine, 2-(2-furanyl)-7-(3-(4-methoxyphenyl)propyl)-
CID 10668061
CID 9912318
CID 9912318
(11C)Sch 442416
CID 11794633
2-(2-Furanyl)-7-(3-phenylpropyl)-7H-pyrazolo[4,3-e][1,2,4]triazolo[1,5-c]pyrimidin-5-amine
CID 9798914
5-[[(4-Pyridyl)-amino]carbonyl]amino-8-methyl-2-(2-furyl)-pyrazolo[4,3-e]-1,2,4-triazolo[1,5-c]pyrimidine
CID 9887859
1-[4-(Furan-2-yl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-3-phenylurea
CID 9929470
4-(Furan-2-yl)-11-(2-phenylethyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-amine
CID 10246959
Desmethyl SCH 442416
CID 10362099
2-(furan-2-yl)-8-(3-phenylpropyl)-8H-pyrazolo[4,3-e][1,2,4]triazolo[1,5-c]pyrimidin-5-amine
CID 10737168
1-(2-(furan-2-yl)-8-phenethyl-8H-pyrazolo[4,3-e][1,2,4]triazolo[1,5-c]pyrimidin-5-yl)-3-(4-methoxyphenyl)urea
CID 10791347

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-N-[2-(4-hydroxypiperidin-1-yl)ethyl]-2-phenylpropanamide?
The IUPAC name of (2R)-2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-N-[2-(4-hydroxypiperidin-1-yl)ethyl]-2-phenylpropanamide (CID 150217695) is (2R)-2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-N-[2-(4-hydroxypiperidin-1-yl)ethyl]-2-phenylpropanamide.
What is the SMILES notation for (2R)-2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-N-[2-(4-hydroxypiperidin-1-yl)ethyl]-2-phenylpropanamide?
The canonical SMILES for (2R)-2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-N-[2-(4-hydroxypiperidin-1-yl)ethyl]-2-phenylpropanamide is C[C@](C(=O)NCCN1CCC(O)CC1)(c1ccccc1)n1ncc2c1nc(N)n1nc(-c3ccco3)nc21.
What is the InChIKey of (2R)-2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-N-[2-(4-hydroxypiperidin-1-yl)ethyl]-2-phenylpropanamide?
The InChIKey is FSVCPEBBFKJRPS-AREMUKBSSA-N. The full InChI is InChI=1S/C26H29N9O3/c1-26(17-6-3-2-4-7-17,24(37)28-11-14-33-12-9-18(36)10-13-33)35-23-19(16-29-35)22-30-21(20-8-5-15-38-20)32-34(22)25(27)31-23/h2-8,15-16,18,36H,9-14H2,1H3,(H2,27,31)(H,28,37)/t26-/m1/s1.
What are the key properties of (2R)-2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-N-[2-(4-hydroxypiperidin-1-yl)ethyl]-2-phenylpropanamide?
(2R)-2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-N-[2-(4-hydroxypiperidin-1-yl)ethyl]-2-phenylpropanamide has a molecular weight of 515.58 g/mol, XLogP of 1.65, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-N-[2-(4-hydroxypiperidin-1-yl)ethyl]-2-phenylpropanamide is sourced from PubChem (CID 150217695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).